3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

C21H22ClN3O3 — CID 59915533

IUPAC3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(CC)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-4-15-10-14(6-5-9-28-21(27)13(2)3)11-19(20(15)26)25-23-17-8-7-16(22)12-18(17)24-25/h7-8,10-12,26H,2,4-6,9H2,1,3H3
InChIKeyYHJNEMRHEMSKPK-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.39
Rot. Bonds7

About 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate (PubChem CID 59915533) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
PubChem CID59915533
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(CC)c(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C21H22ClN3O3/c1-4-15-10-14(6-5-9-28-21(27)13(2)3)11-19(20(15)26)25-23-17-8-7-16(22)12-18(17)24-25/h7-8,10-12,26H,2,4-6,9H2,1,3H3
InChIKeyYHJNEMRHEMSKPK-UHFFFAOYSA-N
XLogP4.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(5-chlorobenzotriazol-2-yl)-5-[[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]methyl]-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 18474460
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
3-[3-(4-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate
CID 151598096
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
CID 137375984
2-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethyl prop-2-enoate
CID 141065796
5-chloro-2-(2,5-diethylphenyl)benzotriazole
CID 57006014
[2-hydroxy-5-methoxy-3-(5-methoxybenzotriazol-2-yl)phenyl]methyl 2-methylprop-2-enoate
CID 59317404
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
CID 139707339

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate (CID 59915533) is 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(CC)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?
The InChIKey is YHJNEMRHEMSKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-15-10-14(6-5-9-28-21(27)13(2)3)11-19(20(15)26)25-23-17-8-7-16(22)12-18(17)24-25/h7-8,10-12,26H,2,4-6,9H2,1,3H3.
What are the key properties of 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate?
3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate has a molecular weight of 399.88 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chlorobenzotriazol-2-yl)-5-ethyl-4-hydroxyphenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 59915533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).